7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)

C108H139F9N36O25 — CID 158809788

About 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158809788) has the molecular formula C108H139F9N36O25 and a molecular weight of 2512.51 g/mol. Its IUPAC name is 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 158809788
• Molecular Formula: C108H139F9N36O25
• Molecular Weight: 2512.51 g/mol
• Exact Mass: 2511.06
• IUPAC Name: 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3(C(=O)OCC)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCC(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCCOC)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N6O4.C18H24N6O4.C17H24N6O3.C16H20N6O4.C16H22N6O2.C15H20N6O2.3C2HF3O2/c1-4-6-11-26-14-15(22-18(26)25-12-9-21-10-13-25)23-19(24(3)16(14)27)30-20(7-8-20)17(28)29-5-2;1-4-6-9-24-14-15(20-17(24)23-10-7-19-8-11-23)21-18(22(3)16(14)26)28-12-13(25)27-5-2;1-4-5-8-23-13-14(19-16(23)22-9-6-18-7-10-22)20-17(21(2)15(13)24)26-12-11-25-3;1-3-4-7-22-12-13(18-15(22)21-8-5-17-6-9-21)19-16(20(2)14(12)25)26-10-11(23)24;1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(24-5-2)20(3)14(12)23;1-4-5-8-21-11-12(18-15(23-3)19(2)13(11)22)17-14(21)20-9-6-16-7-10-20;3*3-2(4,5)1(6)7/h21H,5,7-13H2,1-3H3;19H,5,7-12H2,1-3H3;18H,6-12H2,1-3H3;17H,5-10H2,1-2H3,(H,23,24);17H,5,7-11H2,1-3H3;16H,6-10H2,1-3H3;3*(H,6,7)
• InChIKey: DGMXLJYIGOEURV-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 674.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 57
• Rotatable Bonds: 30
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2512.51
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) (CID 158809788) is 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3(C(=O)OCC)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCC(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCCOC)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is DGMXLJYIGOEURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4.C18H24N6O4.C17H24N6O3.C16H20N6O4.C16H22N6O2.C15H20N6O2.3C2HF3O2/c1-4-6-11-26-14-15(22-18(26)25-12-9-21-10-13-25)23-19(24(3)16(14)27)30-20(7-8-20)17(28)29-5-2;1-4-6-9-24-14-15(20-17(24)23-10-7-19-8-11-23)21-18(22(3)16(14)26)28-12-13(25)27-5-2;1-4-5-8-23-13-14(19-16(23)22-9-6-18-7-10-22)20-17(21(2)15(13)24)26-12-11-25-3;1-3-4-7-22-12-13(18-15(22)21-8-5-17-6-9-21)19-16(20(2)14(12)25)26-10-11(23)24;1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(24-5-2)20(3)14(12)23;1-4-5-8-21-11-12(18-15(23-3)19(2)13(11)22)17-14(21)20-9-6-16-7-10-20;3*3-2(4,5)1(6)7/h21H,5,7-13H2,1-3H3;19H,5,7-12H2,1-3H3;18H,6-12H2,1-3H3;17H,5-10H2,1-2H3,(H,23,24);17H,5,7-11H2,1-3H3;16H,6-10H2,1-3H3;3*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2512.51 g/mol, XLogP of -0.41, 30 rotatable bonds, 10 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-ethoxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-methoxyethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyacetate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158809788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).